3-methyl-7-[4-(thian-4-yl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 852582
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CCN(CC1)C1CCSCC1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H24N4O2S/c1-21-13-20-17-12-14(2-3-16(17)19(21)25)18(24)23-8-6-22(7-9-23)15-4-10-26-11-5-15/h2-3,12-13,15H,4-11H2,1H3
• InChIKey: NIQVSYAQTZSVIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[4-(thian-4-yl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-methyl-7-[4-(thian-4-yl)piperazine-1-carbonyl]quinazolin-4-one
• 别名: 3-methyl-7-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1882513
• LogD (pH = 7.4): 0.5026454
• Log P: 0.9461901
• 摩尔折射率: 107.1711 cm^3
• 极化性: 39.37089 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.09
• LOG S: -3.15
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2